N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine

C16H21NO — CID 106209887

IUPACN-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESC#CCCCCNC1c2ccccc2OC1(C)C
InChIInChI=1S/C16H21NO/c1-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16(15,2)3/h1,7-8,10-11,15,17H,5-6,9,12H2,2-3H3
InChIKeyGBLWEPSBENIOPU-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.29
Rot. Bonds5

About N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine

N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine (PubChem CID 106209887) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine.

Molecular Properties

Compound NameN-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine
PubChem CID106209887
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine
SMILESC#CCCCCNC1c2ccccc2OC1(C)C
InChIInChI=1S/C16H21NO/c1-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16(15,2)3/h1,7-8,10-11,15,17H,5-6,9,12H2,2-3H3
InChIKeyGBLWEPSBENIOPU-UHFFFAOYSA-N
XLogP3.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]hexan-1-ol
CID 107849705
2,2-dimethyl-N-(4-methylsulfanylbutyl)-3H-1-benzofuran-3-amine
CID 106701442
N-(2,2-dimethyl-3H-1-benzofuran-3-yl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 106701120
2,2-dimethyl-N-[(E)-pent-3-enyl]-3H-1-benzofuran-3-amine
CID 106701422
3-[2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]ethylsulfanyl]propan-1-ol
CID 106309576
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N,N-dimethylethanesulfonamide
CID 106336127
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N-ethylethanesulfonamide
CID 106334729
N-hex-5-yn-3-yl-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701431
N-(2-cyclohexyloxyethyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701163
N-(2-bromoprop-2-enyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701421
N-(2-methoxy-2-methylpropyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701414
2-[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-N-methylacetamide
CID 106700860

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine?
The IUPAC name of N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine (CID 106209887) is N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine.
What is the SMILES notation for N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine?
The canonical SMILES for N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine is C#CCCCCNC1c2ccccc2OC1(C)C.
What is the InChIKey of N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine?
The InChIKey is GBLWEPSBENIOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-5-6-9-12-17-15-13-10-7-8-11-14(13)18-16(15,2)3/h1,7-8,10-11,15,17H,5-6,9,12H2,2-3H3.
What are the key properties of N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine?
N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine has a molecular weight of 243.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-2,2-dimethyl-3H-1-benzofuran-3-amine is sourced from PubChem (CID 106209887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).